Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM DMFold SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

TM-score TM-align US-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR SVMSEQ NeBcon ResPRE TripletRes DeepPotential WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner GPU-I-TASSER

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

You can:

GPCR

NameMelanocortin receptor 4
SpeciesMus musculus (Mouse)
GeneMc4r
SynonymMC4 receptor
MC4-R
DiseaseN/A for non-human GPCRs
Length332
Amino acid sequenceMNSTHHHGMYTSLHLWNRSSYGLHGNASESLGKGHPDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVRRVGIIISCIWAACTVSGVLFIIYSDSSAVIICLISMFFTMLVLMASLYVHMFLMARLHIKRIAVLPGTGTIRQGTNMKGAITLTILIGVFVVCWAPFFLHLLFYISCPQNPYCVCFMSHFNLYLILIMCNAVIDPLIYALRSQELRKTFKEIICFYPLGGICELSSRY
UniProtP56450
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3719
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL1688108
Molecular formulaC39H50N12O6S
IUPAC name(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(6S,9S)-4-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-3,8-dioxo-1,4,7-thiadiazecan-9-yl]-3-phenylpropanamide
Molecular weight814.967
Hydrogen bond acceptor9
Hydrogen bond donor9
XlogP0.0
Synonyms(S)-2-acetamido-N-((R)-1-((6S,9S)-4-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-6-(3-guanidinopropyl)-3,8-dioxo-1,4,7-thiadiazecan-9-ylamino)-1-oxo-3-phenylpropan-2-yl)-3-(1H-imidazol-4-yl)propanamide
BDBM50339349
Inchi KeyDPRUDGOHUWTPRM-KELWCDABSA-N
Inchi IDInChI=1S/C39H50N12O6S/c1-23(52)47-31(16-27-18-43-22-46-27)37(56)49-30(14-24-8-3-2-4-9-24)36(55)50-32-20-58-21-34(53)51(19-26(48-38(32)57)10-7-13-44-39(41)42)33(35(40)54)15-25-17-45-29-12-6-5-11-28(25)29/h2-6,8-9,11-12,17-18,22,26,30-33,45H,7,10,13-16,19-21H2,1H3,(H2,40,54)(H,43,46)(H,47,52)(H,48,57)(H,49,56)(H,50,55)(H4,41,42,44)/t26-,30+,31-,32+,33-/m0/s1
PubChem CID53318436
ChEMBLCHEMBL1688108
IUPHARN/A
BindingDB50339349
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
EC50650.0 nMPMID21306168BindingDB,ChEMBL

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218